iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 789

Identifiers

  • Canonical SMILES: 
    CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
  • IUPAC name: 
    2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
  • InChi: 
    InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
  • InChiKey: 
    XRPUJSGGRFQZPJ-INIZCTEOSA-N

External links


45281242
CHEMBL1230654
24603834
976

External search

Bibliography (1)

Publication Name
Christ F, Voet A, Marchand A, Nicolet S, Desimmie BA, Marchand D, Bardiot D, Van der Veken NJ, Van Remoortel B, Strelkov SV, De Maeyer M, Chaltin P, Debyser Z. . Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nature chemical biology. 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
LEDGF / IN 5.86 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 353.12 g/mol
HBA 3
HBD 1
HBA + HBD 4
AlogP 5.10
TPSA 50.19
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
20473303 6 PSIP1
O75475
Biochemical assay alphascreen pIC50 (half maximal inhibitory concentration, -log10) 5.86
Ta Structure Name Drugbank ID
0.6116 (2S)-2-(1H-indol-3-yl)pentanoic acid DB06981
0.6048 (2S)-2-(1H-indol-3-yl)hexanoic acid DB06980
0.5430 Selisistat DB13978
0.5333 3-Indolebutyric Acid DB02740
0.5320 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE DB07364
0.5161 Mdl-29951 DB04175
0.5066 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid DB06982
0.5058 Licofelone DB04725
0.5036 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID DB07958
0.5000 [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid DB07837
0.5000 Indoleacetic acid DB07950
0.4969 N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE DB07991
0.4961 3-(INDOL-3-YL) LACTATE DB07060
0.4902 Aleplasinin DB12635
0.4800 Pitavastatin DB08860